CID 251065

20098-41-3

Structural Information

Molecular Formula

C₁₀H₆Cl₄O₄

SMILES

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC

InChI

InChI=1S/C10H6Cl4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3

InChIKey

CXWWOTMXNBKMBO-UHFFFAOYSA-N

Compound name

dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 114
Patents: 329.902 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.90928	155.3
[M+Na]+	352.89122	167.0
[M-H]-	328.89472	157.3
[M+NH4]+	347.93582	171.4
[M+K]+	368.86516	162.6
[M+H-H2O]+	312.89926	153.9
[M+HCOO]-	374.90020	158.6
[M+CH3COO]-	388.91585	206.1
[M+Na-2H]-	350.87667	154.6
[M]+	329.90145	162.6
[M]-	329.90255	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe